CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-233.254908
Energy at 298.15K	-233.266548
HF Energy	-233.254908
Nuclear repulsion energy	236.232291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3015	25.87
2	A	3098	2935	21.31
3	A	3075	2913	2.52
4	A	3055	2894	15.02
5	A	3035	2875	0.22
6	A	1755	1662	0.85
7	A	1551	1469	3.08
8	A	1528	1447	0.25
9	A	1408	1333	1.09
10	A	1398	1324	0.96
11	A	1309	1240	0.17
12	A	1286	1218	0.02
13	A	1192	1129	0.27
14	A	1126	1067	0.17
15	A	1089	1031	0.15
16	A	1041	986	0.00
17	A	916	868	2.11
18	A	845	801	1.34
19	A	833	789	0.57
20	A	508	481	0.05
21	A	400	379	0.01
22	A	286	271	0.10
23	B	3158	2991	2.86
24	B	3109	2944	32.70
25	B	3074	2911	36.71
26	B	3056	2894	7.00
27	B	3036	2875	33.70
28	B	1548	1466	9.13
29	B	1534	1453	10.19
30	B	1454	1377	0.06
31	B	1396	1322	2.17
32	B	1383	1310	2.39
33	B	1327	1257	1.59
34	B	1206	1142	4.50
35	B	1069	1013	1.58
36	B	1041	986	2.24
37	B	959	909	4.86
38	B	887	840	5.76
39	B	749	709	14.15
40	B	671	636	31.97
41	B	462	438	1.66
42	B	165	156	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.130	-0.653	1.305
C2	0.130	0.653	1.305
C3	0.273	1.480	0.040
C4	-0.273	-1.480	0.040
C5	-0.273	0.721	-1.188
C6	0.273	-0.721	-1.188
H7	-0.245	-1.181	2.249
H8	0.245	1.181	2.249
H9	1.333	1.723	-0.119
H10	-1.333	-1.723	-0.119
H11	-0.259	2.431	0.163
H12	0.259	-2.431	0.163
H13	-1.368	0.689	-1.136
H14	1.368	-0.689	-1.136
H15	0.009	1.244	-2.107
H16	-0.009	-1.244	-2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3325	2.5128	1.5178	2.8506	2.5263	1.0866	2.0962	3.1334	2.1494	3.2919	2.1488	3.0488	2.8647	3.9074	3.4657
C2	1.3325		1.5178	2.5128	2.5263	2.8506	2.0962	1.0866	2.1494	3.1334	2.1488	3.2919	2.8647	3.0488	3.4657	3.9074
C3	2.5128	1.5178		3.0099	1.5430	2.5209	3.4962	2.2286	1.0993	3.5867	1.0965	3.9133	2.1681	2.7000	2.1767	3.4805
C4	1.5178	2.5128	3.0099		2.5209	1.5430	2.2286	3.4962	3.5867	1.0993	3.9133	1.0965	2.7000	2.1681	3.4805	2.1767
C5	2.8506	2.5263	1.5430	2.5209		1.5424	3.9277	3.5053	2.1732	2.8712	2.1789	3.4708	1.0972	2.1643	1.0948	2.1860
C6	2.5263	2.8506	2.5209	1.5430	1.5424		3.5053	3.9277	2.8712	2.1732	3.4708	2.1789	2.1643	1.0972	2.1860	1.0948
H7	1.0866	2.0962	3.4962	2.2286	3.9277	3.5053		2.4116	4.0656	2.6612	4.1708	2.4837	4.0264	3.7815	4.9919	4.3629
H8	2.0962	1.0866	2.2286	3.4962	3.5053	3.9277	2.4116		2.6612	4.0656	2.4837	4.1708	3.7815	4.0264	4.3629	4.9919
H9	3.1334	2.1494	1.0993	3.5867	2.1732	2.8712	4.0656	2.6612		4.3572	1.7647	4.3004	3.0655	2.6185	2.4362	3.8159
H10	2.1494	3.1334	3.5867	1.0993	2.8712	2.1732	2.6612	4.0656	4.3572		4.3004	1.7647	2.6185	3.0655	3.8159	2.4362
H11	3.2919	2.1488	1.0965	3.9133	2.1789	3.4708	4.1708	2.4837	1.7647	4.3004		4.8900	2.4396	3.7513	2.5760	4.3273
H12	2.1488	3.2919	3.9133	1.0965	3.4708	2.1789	2.4837	4.1708	4.3004	1.7647	4.8900		3.7513	2.4396	4.3273	2.5760
H13	3.0488	2.8647	2.1681	2.7000	1.0972	2.1643	4.0264	3.7815	3.0655	2.6185	2.4396	3.7513		3.0636	1.7744	2.5549
H14	2.8647	3.0488	2.7000	2.1681	2.1643	1.0972	3.7815	4.0264	2.6185	3.0655	3.7513	2.4396	3.0636		2.5549	1.7744
H15	3.9074	3.4657	2.1767	3.4805	1.0948	2.1860	4.9919	4.3629	2.4362	3.8159	2.5760	4.3273	1.7744	2.5549		2.4883
H16	3.4657	3.9074	3.4805	2.1767	2.1860	1.0948	4.3629	4.9919	3.8159	2.4362	4.3273	2.5760	2.5549	1.7744	2.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.536	C1	C2	H8	119.769
C1	C4	C6	111.250	C1	C4	H10	109.381
C1	C4	H12	109.501	C2	C1	C4	123.536
C2	C1	H7	119.769	C2	C3	C5	111.250
C2	C3	H9	109.381	C2	C3	H11	109.501
C3	C2	H8	116.694	C3	C5	C6	109.580
C3	C5	H13	109.248	C3	C5	H15	110.063
C4	C1	H7	116.694	C4	C6	C5	109.580
C4	C6	H14	109.248	C4	C6	H16	110.063
C5	C3	H9	109.517	C5	C3	H11	110.131
C5	C6	H14	108.984	C5	C6	H16	110.835
C6	C4	H10	109.517	C6	C4	H12	110.131
C6	C5	H13	108.984	C6	C5	H15	110.835
H9	C3	H11	106.961	H10	C4	H12	106.961
H13	C5	H15	108.094	H14	C6	H16	108.094

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: M06-2X/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	-0.185
2	C	-0.185
3	C	-0.435
4	C	-0.435
5	C	-0.392
6	C	-0.392
7	H	0.196
8	H	0.196
9	H	0.210
10	H	0.210
11	H	0.207
12	H	0.207
13	H	0.200
14	H	0.200
15	H	0.198
16	H	0.198

	x	y	z	Total
	0.000	0.000	-0.224	0.224
CHELPG
AIM
ESP

	x	y	z
x	6.282	0.670	0.000
y	0.670	9.852	0.000
z	0.000	0.000	8.365

<r²>	154.597
(<r²>)^1/2	12.434

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)